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Ab initio study of deformed As, Sb, and Bi with an application to thin films
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SYSNO ASEP 0468483 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Ab initio study of deformed As, Sb, and Bi with an application to thin films Author(s) Zouhar, M. (CZ)
Šob, Mojmír (UFM-A) RID, ORCIDNumber of authors 2 Article number 184110 Source Title Physical Review B. - : American Physical Society - ISSN 2469-9950
Roč. 94, č. 18 (2016)Number of pages 19 s. Publication form Print - P Language eng - English Country US - United States Keywords AUGMENTED-WAVE METHOD ; HIGH-PRESSURE ; GROUP-15 ELEMENTS Subject RIV BM - Solid Matter Physics ; Magnetism R&D Projects LQ1601 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) GA16-24711S GA ČR - Czech Science Foundation (CSF) Institutional support UFM-A - RVO:68081723 UT WOS 000388816200003 EID SCOPUS 84999019274 DOI https://doi.org/10.1103/PhysRevB.94.184110 Annotation We present a comprehensive density-functional theory study of total energy and structural properties of As, Sb, and Bi in their A7 ground-state structure and in the bcc, fcc, and simple cubic (sc) modifications. We also investigate continuous structural transitions between these structures. The electronic structures and total energies are calculated both within the generalized gradient approximation (GGA) and local-density approximation (LDA) to the exchange-correlation energy as well as with and without inclusion of the spin-orbit coupling (SOC). The total energies of deformed structures are displayed in contour plots as functions of selected structural parameters and/or atomic volume; these plots are then used for understanding and interpreting structural parameters of As, Sb and Bi thin films on various substrates. Our calculated values of lattice parameters for (0001) thin films of Bi on Si(111) and Ge(111) substrates agree very well with available experimental data. In analogy with that, we suggest to investigate (0001) thin films of As on Ti(0001), Co(0001), Zn(0001) and Rh(111) substrates, of Sb on C(0001), Zn(0001), Al(111), Ag(111) and Au(111) substrates and of Bi on Co(0001), Al(111), Rh(111), Ba(111) and Pb(111) substrates. For these cases, we also predict the lattice parameters of the films. A large part of our results are theoretical predictions which may motivate experimentalists for a deeper study of these systems. Workplace Institute of Physics of Materials Contact Yvonna Šrámková, sramkova@ipm.cz, Tel.: 532 290 485 Year of Publishing 2017
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